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Compound Detail

CHEMBL98892

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Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98892
Phase Preclinical
Structure Type MOL
InChI Key CTVRBSHYWLYHGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
5.54
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO3
MW 413.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2094114
 IC50 7.96 7.96 11.1 1

Pharmacokinetic Data

Parameter Value Units Species
F 27.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 11.1 nM 7.96 Inhibition of estradiol binding to estrogen receptor 9685230

Literature References

PubMed DOI Target Context # Activities
9685230 10.1021/jm980048b Rattus norvegicus 2
9685230 10.1021/jm980048b Estrogen receptor 1
9685230 10.1021/jm980048b ADMET 1

Data from ChEMBL 36 via Core Engine